9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine

C24H30N6O2S — CID 122667961

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine
SMILESCOc1ccc(-c2ccc(C)o2)c(Sc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1
InChIInChI=1S/C24H30N6O2S/c1-15-6-9-18(32-15)17-8-7-16(31-5)12-19(17)33-23-29-20-21(25)27-14-28-22(20)30(23)11-10-26-13-24(2,3)4/h6-9,12,14,26H,10-11,13H2,1-5H3,(H2,25,27,28)
InChIKeyWVILXBKLPJOKKZ-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.77
Rot. Bonds8

About 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine (PubChem CID 122667961) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine
PubChem CID122667961
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine
SMILESCOc1ccc(-c2ccc(C)o2)c(Sc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1
InChIInChI=1S/C24H30N6O2S/c1-15-6-9-18(32-15)17-8-7-16(31-5)12-19(17)33-23-29-20-21(25)27-14-28-22(20)30(23)11-10-26-13-24(2,3)4/h6-9,12,14,26H,10-11,13H2,1-5H3,(H2,25,27,28)
InChIKeyWVILXBKLPJOKKZ-UHFFFAOYSA-N
XLogP4.77
TPSA104.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine (CID 122667961) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine is COc1ccc(-c2ccc(C)o2)c(Sc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine?
The InChIKey is WVILXBKLPJOKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-15-6-9-18(32-15)17-8-7-16(31-5)12-19(17)33-23-29-20-21(25)27-14-28-22(20)30(23)11-10-26-13-24(2,3)4/h6-9,12,14,26H,10-11,13H2,1-5H3,(H2,25,27,28).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine has a molecular weight of 466.61 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine is sourced from PubChem (CID 122667961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).